2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]propanamide

C15H17N5O4S — CID 110510860

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]propanamide
SMILESCCOc1ccc(/C=N/NC(=O)C(C)Sc2n[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C15H17N5O4S/c1-3-24-11-6-4-10(5-7-11)8-16-18-12(21)9(2)25-14-13(22)17-15(23)20-19-14/h4-9H,3H2,1-2H3,(H,18,21)(H2,17,20,22,23)/b16-8+
InChIKeyOEHWGEDIJJFTJR-LZYBPNLTSA-N
MW363.40 g/mol
LogP0.49
Rot. Bonds7

About 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]propanamide

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]propanamide (PubChem CID 110510860) has the molecular formula C15H17N5O4S and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]propanamide
PubChem CID110510860
Molecular FormulaC15H17N5O4S
Molecular Weight363.40 g/mol
Exact Mass363.10
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]propanamide
SMILESCCOc1ccc(/C=N/NC(=O)C(C)Sc2n[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C15H17N5O4S/c1-3-24-11-6-4-10(5-7-11)8-16-18-12(21)9(2)25-14-13(22)17-15(23)20-19-14/h4-9H,3H2,1-2H3,(H,18,21)(H2,17,20,22,23)/b16-8+
InChIKeyOEHWGEDIJJFTJR-LZYBPNLTSA-N
XLogP0.49
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide
CID 110511018
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide
CID 110511008
N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 110510924
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 110510866
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 136787279
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 136787273
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]propanamide
CID 110511000
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 136787268
N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 110510881
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]propanamide
CID 110511004
2-benzylsulfanyl-N-[(4-ethoxyphenyl)methylideneamino]propanamide
CID 3110478
(2S)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126134346

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]propanamide (CID 110510860) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]propanamide is CCOc1ccc(/C=N/NC(=O)C(C)Sc2n[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]propanamide?
The InChIKey is OEHWGEDIJJFTJR-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H17N5O4S/c1-3-24-11-6-4-10(5-7-11)8-16-18-12(21)9(2)25-14-13(22)17-15(23)20-19-14/h4-9H,3H2,1-2H3,(H,18,21)(H2,17,20,22,23)/b16-8+.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]propanamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]propanamide has a molecular weight of 363.40 g/mol, XLogP of 0.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 110510860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).